[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase ID: 747929
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: n1c2c([nH]c1CNCCSc1ncn[nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C14H18N6S/c1-9-3-4-11-13(10(9)2)19-12(18-11)7-15-5-6-21-14-16-8-17-20-14/h3-4,8,15H,5-7H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: NFCSFRYJIDHCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• Synonyms: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1174717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.18348996
• LogD (pH = 7.4): 1.5277171
• Log P: 1.4961156
• Molar Refractivity: 87.0118 cm^3
• Polarizability: 33.81079 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -2.53
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6